CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185809_t0 (2527610)

Formula C₁₇H₁₃N₅OS

MW 335.38

InChIKey WROAXSSJZFFCSV-FMKOGKGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 4.1613

PSA 110.94

MR 95.5236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.54438

PM7_Total_Energy_ev -3665.00534

PM7_Electronic_Energy_ev -26141.08036

PM7_Dipole_Debye 6.90798

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 343.67

PM7_COSMO_Volue_cubic_ang 374.83

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 3.303447266167083

OPENEYE_Name 2-anilino-~{N}-(1~{H}-benzimidazol-5-yl)thiazole-4-carboxamide

SMILES c1ccc(cc1)Nc2nc(cs2)C(=O)Nc3ccc4c(c3)nc[nH]4

Canonical_SMILES O=C(c1csc(n1)Nc1ccccc1)Nc1ccc2c(c1)nc[nH]2

InChI 1/C17H13N5OS/c23-16(20-12-6-7-13-14(8-12)19-10-18-13)15-9-24-17(22-15)21-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,23)(H,21,22)/f/h18,20-21H

InChI_3D 1S/C17H13N5OS/c23-16(20-12-6-7-13-14(8-12)19-10-18-13)15-9-24-17(22-15)21-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,23)(H,21,22)

AuxInfo 1/1/N:1,2,3,5,6,7,4,8,9,10,13,14,12,11,15,17,16,20,18,22,21,19,23,24/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8;s4d11;d5s6;s7d8;d9;;s15;d10s11;s15d16;s10s12;s13s16;s14s17;d17;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s22;/rC:-5.538,-.4965,0;-4.543,-.5968,0;-6.1271,-1.3047,0;.868,.5079,0;-4.1329,-1.5145,0;-5.7169,-2.2224,0;;.868,-1.5037,0;-1.8337,-4.0028,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;-4.7178,-2.332,0;0,-1.0058,0;-1.7292,-3.0082,0;-3.3151,-3.3481,0;-.8639,-2.507,0;2.6938,-1.3184,0;-2.6452,-2.6034,0;2.6938,.311,0;-4.3097,-3.2449,0;-.8653,-1.507,0;.0028,-3.0058,0;-2.8108,-4.2168,0;-5.742,-.04,0;-4.2503,-.1914,0;-6.6243,-1.2524,0;.868,1.0079,0;-3.6354,-1.5646,0;-6.0114,-2.6265,0;-.4337,.2487,0;.8677,-2.0037,0;-1.4611,-4.3362,0;3.7858,-.5036,0;2.8483,.7865,0;-4.6031,-3.6499,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5185809_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t0.sdf

Formula	C₁₇H₁₃N₅OS
MW	335.38
InChIKey	WROAXSSJZFFCSV-FMKOGKGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	4.1613
PSA	110.94
MR	95.5236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.54438
PM7_Total_Energy_ev	-3665.00534
PM7_Electronic_Energy_ev	-26141.08036
PM7_Dipole_Debye	6.90798
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	343.67
PM7_COSMO_Volue_cubic_ang	374.83
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	3.303447266167083
OPENEYE_Name	2-anilino-~{N}-(1~{H}-benzimidazol-5-yl)thiazole-4-carboxamide
SMILES	c1ccc(cc1)Nc2nc(cs2)C(=O)Nc3ccc4c(c3)nc[nH]4
Canonical_SMILES	O=C(c1csc(n1)Nc1ccccc1)Nc1ccc2c(c1)nc[nH]2
InChI	1/C17H13N5OS/c23-16(20-12-6-7-13-14(8-12)19-10-18-13)15-9-24-17(22-15)21-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,23)(H,21,22)/f/h18,20-21H
InChI_3D	1S/C17H13N5OS/c23-16(20-12-6-7-13-14(8-12)19-10-18-13)15-9-24-17(22-15)21-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,23)(H,21,22)
AuxInfo	1/1/N:1,2,3,5,6,7,4,8,9,10,13,14,12,11,15,17,16,20,18,22,21,19,23,24/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8;s4d11;d5s6;s7d8;d9;;s15;d10s11;s15d16;s10s12;s13s16;s14s17;d17;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s22;/rC:-5.538,-.4965,0;-4.543,-.5968,0;-6.1271,-1.3047,0;.868,.5079,0;-4.1329,-1.5145,0;-5.7169,-2.2224,0;;.868,-1.5037,0;-1.8337,-4.0028,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;-4.7178,-2.332,0;0,-1.0058,0;-1.7292,-3.0082,0;-3.3151,-3.3481,0;-.8639,-2.507,0;2.6938,-1.3184,0;-2.6452,-2.6034,0;2.6938,.311,0;-4.3097,-3.2449,0;-.8653,-1.507,0;.0028,-3.0058,0;-2.8108,-4.2168,0;-5.742,-.04,0;-4.2503,-.1914,0;-6.6243,-1.2524,0;.868,1.0079,0;-3.6354,-1.5646,0;-6.0114,-2.6265,0;-.4337,.2487,0;.8677,-2.0037,0;-1.4611,-4.3362,0;3.7858,-.5036,0;2.8483,.7865,0;-4.6031,-3.6499,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5185809_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t0.sdf